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7404-50-4

Basic Information
CAS No.: 7404-50-4
Name: (AMIDINOTHIO)ACETIC ACID
Article Data: 9
Molecular Structure:
Molecular Structure of 7404-50-4 ((AMIDINOTHIO)ACETIC ACID)
Formula: C3H6N2O2S
Molecular Weight: 134.159
Synonyms: Aceticacid, (amidinothio)- (6CI,7CI,8CI);Acetic acid, [(aminoiminomethyl)thio]-(9CI);NSC 403734;S-(Carboxymethyl)isothiourea;S-(Formamidinothio)acetic acid;(carbamimidoylsulfanyl)acetic acid;Acetic acid, 2-[(aminoiminomethyl)thio]-;2-carbamimidoylsulfanylacetic acid;
EINECS: 231-010-5
Density: 1.61 g/cm3
Melting Point: ~234 °C (dec.)
Boiling Point: 307.9 °C at 760 mmHg
Flash Point: 140 °C
Hazard Symbols: HarmfulXn
Risk Codes: 22-37/38-41
Safety: 26-39
PSA: 112.47000
LogP: 0.49770
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Specification

The Acetic acid,2-[(aminoiminomethyl)thio]-, with the CAS registry number 7404-50-4 and EINECS registry number 231-010-5, has the systematic name of (carbamimidoylsulfanyl)acetic acid. It is also called 2-carbamimidoylsulfanylacetic acid. And the molecular formula of the chemical is C3H6N2O2S.

The characteristics of Acetic acid,2-[(aminoiminomethyl)thio]- are as followings: (1)ACD/LogP: -0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.13; (4)ACD/LogD (pH 7.4): -3.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.2 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 29.71 cm3; (15)Molar Volume: 83.1 cm3; (16)Polarizability: 11.77×10-24cm3; (17)Surface Tension: 75.8 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 140 °C; (20)Enthalpy of Vaporization: 60.33 kJ/mol; (21)Boiling Point: 307.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000158 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and it is also harmful if swallowed. What's more, there's risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CSC(=[N@H])N
(2)InChI: InChI=1/C3H6N2O2S/c4-3(5)8-1-2(6)7/h1H2,(H3,4,5)(H,6,7)
(3)InChIKey: BWUNQEXPLIAUOU-UHFFFAOYAK